In Silico Approach Towards the Prediction of Drug-likeness, in Vitro Microbial Investigation and Formation of Dihydropyrrolone Conjugates

Abstract

In this research study, we have synthesized a library of 2-substituted-1-(2-(5-((5-5-benzoyl-1H-benzo[d][1,2,3]triazole-1-yl)methyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl) acetamido)-5-oxo-2,5-dihydro-1H-pyrrole-3carboxylic acids from 1H-benzo[d][1,2,3] triazole-5-yl)(phenyl)methanone. The synthesized compounds were characterized using 1 H NMR, 13 C NMR, C,H,N elemental analysis and mass spectroscopy studies. All the compounds were investigated for their in silico ADME prediction properties, in vitro antibacterial activity against four bacterial strains, antifungal activity against two fungal strains, and antimycobacterial activity against the H37Rv. All the compounds revealed good to moderate activity against the bacterial strain. Among all the compounds, 6b and 6f showed better antimycobacterial agents compared with that of the standard drug ciprofloxacin and pyrazinamide, whereas 6a, 6b, and 6e were found to be excellent antifungal and antibacterial agent compared standard drugs clotrimazole and ciprofloxacin. The results of the in-silico analysis depicted that the synthesized compounds had excellent drug-likeness properties.

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“…That could be attributed to the OCH3 and CH3 moieties, respectively. The order of hypoglycemic effect of these new benzodipyrone compounds was SY2, SY3, SY1, SY4, SY5, SY6, and SY7 [71].…”

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“…The attachment of these groups to a highly conjugated system can enhance fitting and bind to the target pockets along with improving cellular uptake [47]. The PF values of naphthalene-based derivatives were in the range of 1.22-2.63, which alludes to their fungicidal property versus As-ni and Ca-al [70,[72][73][74]. The chlorinated-derivative SF5 demonstrated a distinctive bactericidal impact on aerobic gram-negatives.…”

Development of Antimicrobial, Antimalarial and Antitubercular Compounds Based on a Quinoline-Pyrazole Clubbed Scaffold Derived via Doebner Reaction

“…The current focus of the field suggests that drugs of azole [27,28] class, pyrazole in particular if coupled with derivatives containing quinoline as core moiety could overcome the problem of drug resistance. On the other hand, drugs containing azole like pyrazoles, derivatives possess a wide range of pharmacological activities like anti-inflammatory [29,30], analgesic, anticancer [31,32], antiulcer, antimicrobial [33][34][35], antiviral [36,37], antimalarial [38], and anti-arrhythmic [39]. Additionally, quinoline moiety is found to be at the base of a wide variety of naturally existing substances and a key synthon possessing various bioactivities.…”